1-(5-chloro-2-methoxyphenyl)-5-(2-ethoxyethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 582417
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: n1(c(nc(n1)C)CCOCC)c1cc(ccc1OC)Cl
• Canonical SMILES: CCOCCc1nc(nn1c1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C14H18ClN3O2/c1-4-20-8-7-14-16-10(2)17-18(14)12-9-11(15)5-6-13(12)19-3/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: AZVPXKGEIAFMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-5-(2-ethoxyethyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-5-(2-ethoxyethyl)-3-methyl-1,2,4-triazole
• Synonyms: 1-(5-chloro-2-methoxyphenyl)-5-(2-ethoxyethyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7236648
• LogD (pH = 7.4): 2.7238317
• Log P: 2.7238338
• Molar Refractivity: 79.8283 cm^3
• Polarizability: 30.66177 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.9
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6